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IBS-ZINC00502129

 MMsINC code: MMs01741738
Type: Neutral
Formula: C12H13NO3
SMILES:   O(C)c1c2c(n(c1)CCC(O)=O)cccc2
InChI:   InChI=1/C12H13NO3/c1-16-11-8-13(7-6-12(14)15)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.49693  SlogP: 2.391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644357  Sterimol/B1: 1.98192  Sterimol/B2: 2.77831  Sterimol/B3: 3.04943
  Sterimol/B4: 8.84374  Sterimol/L: 12.3463 
 
 Surface and Volume Properties
  Accessible surface: 440.004  Positive charged surface: 287.576  Negative charged surface: 146.445  Volume: 210.25
  Hydrophobic surface: 323.643  Hydrophilic surface: 116.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01741739
IBS-ZINC00502129